[(1S,3E,5R,7R,9R,15R,19R,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-[2-oxo-2-[(E)-4-oxopent-2-enoxy]ethyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate

C42H64O16 — CID 42602507

IUPAC[(1S,3E,5R,7R,9R,15R,19R,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-[2-oxo-2-[(E)-4-oxopent-2-enoxy]ethyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H](CO)OC(=O)C[C@H](O)CCOCC[C@@H]3C[C@H](CC(=O)OC/C=C/C(C)=O)O[C@H](/C=C\C(C)(C)[C@]1(O)O2)O3
InChIInChI=1S/C42H64O16/c1-6-7-8-9-10-13-35(46)57-40-29(22-36(47)51-5)21-33-25-34(27-43)54-38(49)23-30(45)15-19-52-20-16-31-24-32(26-37(48)53-18-11-12-28(2)44)56-39(55-31)14-17-41(3,4)42(40,50)58-33/h11-12,14,17,22,30-34,39-40,43,45,50H,6-10,13,15-16,18-21,23-27H2,1-5H3/b12-11+,17-14-,29-22+/t30-,31-,32-,33?,34-,39-,40+,42-/m1/s1
InChIKeyRWCLBAAMJZSDJW-WTSMGDIOSA-N
MW824.96 g/mol
LogP3.85
Rot. Bonds14

About [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-[2-oxo-2-[(E)-4-oxopent-2-enoxy]ethyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate

[(1S,3E,5R,7R,9R,15R,19R,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-[2-oxo-2-[(E)-4-oxopent-2-enoxy]ethyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate (PubChem CID 42602507) has the molecular formula C42H64O16 and a molecular weight of 824.96 g/mol. Its IUPAC name is [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-[2-oxo-2-[(E)-4-oxopent-2-enoxy]ethyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate.

Molecular Properties

Compound Name[(1S,3E,5R,7R,9R,15R,19R,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-[2-oxo-2-[(E)-4-oxopent-2-enoxy]ethyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
PubChem CID42602507
Molecular FormulaC42H64O16
Molecular Weight824.96 g/mol
Exact Mass824.42
IUPAC Name[(1S,3E,5R,7R,9R,15R,19R,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-[2-oxo-2-[(E)-4-oxopent-2-enoxy]ethyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H](CO)OC(=O)C[C@H](O)CCOCC[C@@H]3C[C@H](CC(=O)OC/C=C/C(C)=O)O[C@H](/C=C\C(C)(C)[C@]1(O)O2)O3
InChIInChI=1S/C42H64O16/c1-6-7-8-9-10-13-35(46)57-40-29(22-36(47)51-5)21-33-25-34(27-43)54-38(49)23-30(45)15-19-52-20-16-31-24-32(26-37(48)53-18-11-12-28(2)44)56-39(55-31)14-17-41(3,4)42(40,50)58-33/h11-12,14,17,22,30-34,39-40,43,45,50H,6-10,13,15-16,18-21,23-27H2,1-5H3/b12-11+,17-14-,29-22+/t30-,31-,32-,33?,34-,39-,40+,42-/m1/s1
InChIKeyRWCLBAAMJZSDJW-WTSMGDIOSA-N
XLogP3.85
TPSA219.88 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.96
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-[2-oxo-2-[(E)-4-oxopent-2-enoxy]ethyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-[2-oxo-2-[(E)-4-oxopent-2-enoxy]ethyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?
The IUPAC name of [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-[2-oxo-2-[(E)-4-oxopent-2-enoxy]ethyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate (CID 42602507) is [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-[2-oxo-2-[(E)-4-oxopent-2-enoxy]ethyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate.
What is the SMILES notation for [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-[2-oxo-2-[(E)-4-oxopent-2-enoxy]ethyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?
The canonical SMILES for [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-[2-oxo-2-[(E)-4-oxopent-2-enoxy]ethyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H](CO)OC(=O)C[C@H](O)CCOCC[C@@H]3C[C@H](CC(=O)OC/C=C/C(C)=O)O[C@H](/C=C\C(C)(C)[C@]1(O)O2)O3.
What is the InChIKey of [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-[2-oxo-2-[(E)-4-oxopent-2-enoxy]ethyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?
The InChIKey is RWCLBAAMJZSDJW-WTSMGDIOSA-N. The full InChI is InChI=1S/C42H64O16/c1-6-7-8-9-10-13-35(46)57-40-29(22-36(47)51-5)21-33-25-34(27-43)54-38(49)23-30(45)15-19-52-20-16-31-24-32(26-37(48)53-18-11-12-28(2)44)56-39(55-31)14-17-41(3,4)42(40,50)58-33/h11-12,14,17,22,30-34,39-40,43,45,50H,6-10,13,15-16,18-21,23-27H2,1-5H3/b12-11+,17-14-,29-22+/t30-,31-,32-,33?,34-,39-,40+,42-/m1/s1.
What are the key properties of [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-[2-oxo-2-[(E)-4-oxopent-2-enoxy]ethyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?
[(1S,3E,5R,7R,9R,15R,19R,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-[2-oxo-2-[(E)-4-oxopent-2-enoxy]ethyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate has a molecular weight of 824.96 g/mol, XLogP of 3.85, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E,5R,7R,9R,15R,19R,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-[2-oxo-2-[(E)-4-oxopent-2-enoxy]ethyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate is sourced from PubChem (CID 42602507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).